by Keyword: DFT
Gonzalez, Hernando, Arizmendi, Carlos Julio, Giraldo, Beatriz F, (2024). Medical Support System for Spontaneous Breathing Trial Prediction Using Nonuniform Discrete Fourier Transform International Journal Of Online And Biomedical Engineering 20, 103-116 
Spontaneous breathing trials (SBTs) represent a pivotal phase in the weaning process of mechanically ventilated patients. The objective of these trials is to assess patients' readiness to resume independent breathing, thereby facilitating timely weaning and reducing the duration of mechanical ventilation (MV). Nevertheless, accurately predicting the success or failure of SBT remains a significant challenge in clinical practice. This study proposes a healthcare system that employs machine learning techniques to predict the outcome of SBT. The model is trained on respiratory flow and electrocardiogram (ECG) signals, employing the non-uniform discrete Fourier transform (NUDFT) for frequency domain analysis. The SBT prediction model has the potential to significantly enhance clinical decision-making by enabling the early identification of patients at risk for SBT failure, achieving an accuracy of 84.4 +/- 3.2%.
JTD Keywords: Algorithms, Instantaneous frequency, Mechanical ventilation, Non-uniform discrete fourier transform (nudft, Signa, Spontaneous breathing trial (sbt), Weaning
Tampieri, F, Espona-Noguera, A, Labay, C, Ginebra, MP, Yusupov, M, Bogaerts, A, Canal, C, (2023). Does non-thermal plasma modify biopolymers in solution? A chemical and mechanistic study for alginate Biomaterials Science 11, 4845-4858
The mutual interaction between reactive species generated by non-thermal plasma and biopolymers in solution causes oxidative modifications that can have an impact in biomedical applications.
JTD Keywords: atmospheric plasma, cellulose, dftb3, gas, oxidation, parameterization, simulations, water, Biopolymers, Hydrogen peroxide, Molecular dynamics simulation, Molecular-dynamics, Nitrites, Reactive oxygen species
Santander-Nelli, M., Silva, C. P., Espinoza-Vergara, J., Silva, J. F., Olguín, C. F., Cortés-Arriagada, D., Zagal, J. H., Mendizabal, F., Díez-Pérez, I., Pavez, J., (2017). Tailoring electroactive surfaces by non-template molecular assembly. Towards electrooxidation of L-cysteine Electrochimica Acta 254, 201-213
We have prepared a nanoelectrode ensemble containing vertically aligned single walled carbon nanotubes (SWCNTs) using a non-template molecular self-assembling strategy. We used a bottom-up construction approach to assemble amino functionalized SWCNTs (af-SWCNTs) in a well-defined architecture. These af-SWCNTs were linked and vertically aligned to pre-formed self-assembled monolayers of 4-MBA. A Cobalt(II) tetracarboxyphthalocyanine (Co(COOH)4Pc) complex was covalently bonded to external portion of af-SWCNTs to complete the final nanoelectrode ensemble. X-ray photoelectron spectroscopy (XPS) and Atomic Force Microcopy (AFM) confirmed the effectiveness of the assembling steps on the gold surface starting from the Au/MBA SAMs. The system Au/4-MBA/af-SWCNTs shows an interface with large ordered array, which exhibits a high activity for the electrooxidation of L-cysteine (L-cys). Theoretical calculations suggest that the incorporation of the af-SWCNTs increased the activity of the assembly to electronic transfer and it was observed that the electrooxidation reaction is energetically favorable.
JTD Keywords: Bottom-up construction, DFT, Modified electrode, Molecular assembly, SAMs, Single walled carbon nanotube
